CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.834653
Energy at 298.15K
HF Energy	-235.834653
Nuclear repulsion energy	229.341816

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3039	43.77
2	A'	3149	3012	9.59
3	A'	3136	3000	11.43
4	A'	3124	2988	41.66
5	A'	3044	2912	29.90
6	A'	3041	2908	59.07
7	A'	3040	2908	13.79
8	A'	3022	2890	11.50
9	A'	1759	1683	4.17
10	A'	1504	1439	5.83
11	A'	1498	1433	6.07
12	A'	1491	1426	1.54
13	A'	1473	1409	1.68
14	A'	1450	1387	7.08
15	A'	1420	1359	6.68
16	A'	1412	1350	1.44
17	A'	1387	1327	0.68
18	A'	1307	1250	5.56
19	A'	1283	1227	1.83
20	A'	1165	1114	0.15
21	A'	1098	1050	2.04
22	A'	1077	1030	1.29
23	A'	1013	969	5.26
24	A'	936	895	4.31
25	A'	914	874	6.57
26	A'	603	577	4.93
27	A'	401	384	0.14
28	A'	295	282	0.06
29	A'	141	135	0.03
30	A"	3112	2977	65.71
31	A"	3099	2964	21.17
32	A"	3080	2946	22.33
33	A"	3050	2917	7.65
34	A"	1507	1441	8.85
35	A"	1488	1423	5.99
36	A"	1333	1275	0.33
37	A"	1264	1209	0.17
38	A"	1115	1067	0.34
39	A"	1065	1019	1.24
40	A"	999	956	0.14
41	A"	884	845	4.22
42	A"	745	713	0.55
43	A"	656	627	40.60
44	A"	412	394	0.12
45	A"	238	227	0.01
46	A"	110	105	0.22
47	A"	73	70	0.15
48	A"	89i	85i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36248.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34671.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**

A	B	C
0.34051	0.04697	0.04258

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.821	-2.077	0.000
C2	0.324	-2.087	0.000
C3	-0.461	-1.016	0.000
C4	0.000	0.419	0.000
C5	-1.158	1.415	0.000
C6	-0.688	2.865	0.000
H7	2.231	-1.065	0.000
H8	2.213	-2.599	0.879
H9	2.213	-2.599	-0.879
H10	-0.147	-3.067	0.000
H11	-1.538	-1.173	0.000
H12	0.637	0.608	-0.874
H13	0.637	0.608	0.874
H14	-1.790	1.232	0.877
H15	-1.790	1.232	-0.877
H16	-1.532	3.558	0.000
H17	-0.079	3.080	0.883
H18	-0.079	3.080	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4976	2.5171	3.0898	4.5908	5.5426	1.0919	1.0951	1.0951	2.2034	3.4787	3.0624	3.0624	4.9762	4.9762	6.5579	5.5669	5.5669
C2	1.4976		1.3280	2.5265	3.8029	5.0541	2.1640	2.1462	2.1462	1.0874	2.0738	2.8506	2.8506	4.0315	4.0315	5.9426	5.2576	5.2576
C3	2.5171	1.3280		1.5067	2.5289	3.8870	2.6929	3.2301	3.2301	2.0753	1.0884	2.1463	2.1463	2.7546	2.7546	4.6977	4.2074	4.2074
C4	3.0898	2.5265	1.5067		1.5280	2.5410	2.6798	3.8446	3.8446	3.4889	2.2135	1.0982	1.0982	2.1529	2.1529	3.4936	2.8053	2.8053
C5	4.5908	3.8029	2.5289	1.5280		1.5239	4.2004	5.3158	5.3158	4.5949	2.6161	2.1537	2.1537	1.0963	1.0963	2.1755	2.1720	2.1720
C6	5.5426	5.0541	3.8870	2.5410	1.5239		4.8958	6.2489	6.2489	5.9564	4.1264	2.7591	2.7591	2.1562	2.1562	1.0926	1.0945	1.0945
H7	1.0919	2.1640	2.6929	2.6798	4.2004	4.8958		1.7682	1.7682	3.1089	3.7708	2.4713	2.4713	4.7137	4.7137	5.9618	4.8273	4.8273
H8	1.0951	2.1462	3.2301	3.8446	5.3158	6.2489	1.7682		1.7583	2.5621	4.1084	3.9810	3.5739	5.5414	5.8130	7.2608	6.1247	6.3733
H9	1.0951	2.1462	3.2301	3.8446	5.3158	6.2489	1.7682	1.7583		2.5621	4.1084	3.5739	3.9810	5.8130	5.5414	7.2608	6.3733	6.1247
H10	2.2034	1.0874	2.0753	3.4889	4.5949	5.9564	3.1089	2.5621	2.5621		2.3496	3.8583	3.8583	4.6851	4.6851	6.7686	6.2108	6.2108
H11	3.4787	2.0738	1.0884	2.2135	2.6161	4.1264	3.7708	4.1084	4.1084	2.3496		2.9440	2.9440	2.5725	2.5725	4.7315	4.5826	4.5826
H12	3.0624	2.8506	2.1463	1.0982	2.1537	2.7591	2.4713	3.9810	3.5739	3.8583	2.9440		1.7488	3.0572	2.5059	3.7648	3.1167	2.5736
H13	3.0624	2.8506	2.1463	1.0982	2.1537	2.7591	2.4713	3.5739	3.9810	3.8583	2.9440	1.7488		2.5059	3.0572	3.7648	2.5736	3.1167
H14	4.9762	4.0315	2.7546	2.1529	1.0963	2.1562	4.7137	5.5414	5.8130	4.6851	2.5725	3.0572	2.5059		1.7539	2.4994	2.5187	3.0729
H15	4.9762	4.0315	2.7546	2.1529	1.0963	2.1562	4.7137	5.8130	5.5414	4.6851	2.5725	2.5059	3.0572	1.7539		2.4994	3.0729	2.5187
H16	6.5579	5.9426	4.6977	3.4936	2.1755	1.0926	5.9618	7.2608	7.2608	6.7686	4.7315	3.7648	3.7648	2.4994	2.4994		1.7668	1.7668
H17	5.5669	5.2576	4.2074	2.8053	2.1720	1.0945	4.8273	6.1247	6.3733	6.2108	4.5826	3.1167	2.5736	2.5187	3.0729	1.7668		1.7669
H18	5.5669	5.2576	4.2074	2.8053	2.1720	1.0945	4.8273	6.3733	6.1247	6.2108	4.5826	2.5736	3.1167	3.0729	2.5187	1.7668	1.7669

picture of (Z)-hex-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.852	C1	C2	H10	116.042
C2	C1	H7	112.433	C2	C1	H8	110.791
C2	C1	H9	110.791	C2	C3	C4	125.958
C2	C3	H11	117.899	C3	C2	H10	118.106
C3	C4	C5	112.886	C3	C4	H12	109.975
C3	C4	H13	109.975	C4	C3	H11	116.142
C4	C5	C6	112.734	C4	C5	H14	109.142
C4	C5	H15	109.142	C5	C4	H12	109.096
C5	C4	H13	109.096	C5	C6	H16	111.433
C5	C6	H17	111.034	C5	C6	H18	111.034
C6	C5	H14	109.681	C6	C5	H15	109.681
H7	C1	H8	107.899	H7	C1	H9	107.899
H8	C1	H9	106.800	H12	C4	H13	105.543
H14	C5	H16	93.757	H16	C6	H17	107.766
H16	C6	H18	107.766	H17	C6	H18	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.313
2	C	-0.159
3	C	-0.137
4	C	-0.243
5	C	-0.270
6	C	-0.315
7	H	0.118
8	H	0.126
9	H	0.126
10	H	0.107
11	H	0.109
12	H	0.132
13	H	0.132
14	H	0.121
15	H	0.121
16	H	0.119
17	H	0.112
18	H	0.112

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.220	0.115	0.000	0.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.925	-0.785	0.000
y	-0.785	-39.176	0.000
z	0.000	0.000	-41.026

Traceless
	x	y	z
x	1.176	-0.785	0.000
y	-0.785	0.799	0.000
z	0.000	0.000	-1.975

Polar
3z²-r²	-3.950
x²-y²	0.251
xy	-0.785
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.602	-1.787	0.000
y	-1.787	12.644	0.000
z	0.000	0.000	7.828

<r²> (average value of r²) Å²

<r²>	272.572
(<r²>)^1/2	16.510

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.836206
Energy at 298.15K	-235.848617
HF Energy	-235.836206
Nuclear repulsion energy	230.549843

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3029	55.04
2	A	3146	3009	12.62
3	A	3136	3000	11.20
4	A	3124	2988	40.35
5	A	3114	2979	66.07
6	A	3097	2962	21.87
7	A	3093	2958	14.25
8	A	3073	2939	6.20
9	A	3043	2911	27.13
10	A	3041	2909	48.21
11	A	3040	2908	28.19
12	A	3029	2897	16.99
13	A	1767	1691	2.47
14	A	1518	1452	9.24
15	A	1509	1444	8.68
16	A	1507	1441	5.55
17	A	1503	1437	1.31
18	A	1494	1429	1.15
19	A	1489	1425	7.07
20	A	1453	1389	10.36
21	A	1427	1365	4.10
22	A	1410	1348	3.28
23	A	1389	1329	0.16
24	A	1333	1275	0.01
25	A	1314	1257	0.80
26	A	1302	1246	1.50
27	A	1264	1209	0.17
28	A	1179	1128	0.50
29	A	1127	1078	1.15
30	A	1073	1027	2.55
31	A	1072	1025	1.49
32	A	1070	1023	1.02
33	A	1032	987	0.87
34	A	1013	969	7.41
35	A	928	888	3.92
36	A	915	875	7.18
37	A	885	847	4.42
38	A	765	731	2.15
39	A	735	703	35.73
40	A	579	554	7.20
41	A	482	461	1.02
42	A	373	357	0.01
43	A	295	283	0.05
44	A	264	252	0.00
45	A	208	199	0.04
46	A	147	141	0.33
47	A	103	99	0.03
48	A	52	50	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36538.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34948.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**

A	B	C
0.27900	0.05027	0.04626

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.468	0.948	-0.074
C2	1.989	-0.471	-0.141
C3	0.773	-0.933	0.134
C4	-0.435	-0.153	0.562
C5	-1.577	-0.238	-0.460
C6	-2.832	0.502	-0.007
H7	1.686	1.649	0.223
H8	3.291	1.042	0.642
H9	2.856	1.269	-1.046
H10	2.737	-1.196	-0.455
H11	0.609	-2.003	0.015
H12	-0.189	0.898	0.738
H13	-0.794	-0.549	1.521
H14	-1.225	0.170	-1.413
H15	-1.815	-1.292	-0.646
H16	-3.627	0.435	-0.755
H17	-3.218	0.086	0.928
H18	-2.623	1.563	0.163

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4993	2.5410	3.1694	4.2325	5.3193	1.0907	1.0948	1.0947	2.1947	3.4893	2.7781	3.9274	4.0050	4.8671	6.1539	5.8372	5.1333
C2	1.4993		1.3301	2.5445	3.5875	4.9206	2.1718	2.1441	2.1439	1.0880	2.0682	2.7185	3.2428	3.5160	3.9244	5.7215	5.3448	5.0499
C3	2.5410	1.3301		1.5006	2.5209	3.8830	2.7400	3.2406	3.2527	2.0674	1.0889	2.1548	2.1277	2.7575	2.7265	4.6924	4.1946	4.2147
C4	3.1694	2.5445	1.5006		1.5341	2.5493	2.8036	3.9142	3.9291	3.4910	2.1939	1.0938	1.0979	2.1519	2.1587	3.5021	2.8165	2.8087
C5	4.2325	3.5875	2.5209	1.5341		1.5265	3.8301	5.1523	4.7180	4.4185	2.8491	2.1566	2.1524	1.0952	1.0960	2.1781	2.1739	2.1742
C6	5.3193	4.9206	3.8830	2.5493	1.5265		4.6670	6.1814	5.8326	5.8397	4.2569	2.7749	2.7561	2.1609	2.1590	1.0928	1.0944	1.0942
H7	1.0907	2.1718	2.7400	2.8036	3.8301	4.6670		1.7665	1.7669	3.1075	3.8130	2.0838	3.5587	3.6521	4.6537	5.5363	5.1947	4.3103
H8	1.0948	2.1441	3.2406	3.9142	5.1523	6.1814	1.7665		1.7578	2.5534	4.1060	3.4842	4.4713	5.0381	5.7600	7.0834	6.5849	5.9564
H9	1.0947	2.1439	3.2527	3.9291	4.7180	5.8326	1.7669	1.7578		2.5375	4.1087	3.5478	4.8181	4.2422	5.3415	6.5421	6.4948	5.6182
H10	2.1947	1.0880	2.0674	3.4910	4.4185	5.8397	3.1075	2.5534	2.5375		2.3241	3.7906	4.0980	4.2992	4.5569	6.5762	6.2463	6.0600
H11	3.4893	2.0682	1.0889	2.1939	2.8491	4.2569	3.8130	4.1060	4.1087	2.3241		3.0945	2.5201	3.1827	2.6115	4.9479	4.4545	4.8151
H12	2.7781	2.7185	2.1548	1.0938	2.1566	2.7749	2.0838	3.4842	3.5478	3.7906	3.0945		1.7533	2.4962	3.0586	3.7764	3.1418	2.5880
H13	3.9274	3.2428	2.1277	1.0979	2.1524	2.7561	3.5587	4.4713	4.8181	4.0980	2.5201	1.7533		3.0519	2.5083	3.7648	2.5746	3.1063
H14	4.0050	3.5160	2.7575	2.1519	1.0952	2.1609	3.6521	5.0381	4.2422	4.2992	3.1827	2.4962	3.0519		1.7530	2.5041	3.0759	2.5256
H15	4.8671	3.9244	2.7265	2.1587	1.0960	2.1590	4.6537	5.7600	5.3415	4.5569	2.6115	3.0586	2.5083	1.7530		2.5053	2.5190	3.0750
H16	6.1539	5.7215	4.6924	3.5021	2.1781	1.0928	5.5363	7.0834	6.5421	6.5762	4.9479	3.7764	3.7648	2.5041	2.5053		1.7672	1.7666
H17	5.8372	5.3448	4.1946	2.8165	2.1739	1.0944	5.1947	6.5849	6.4948	6.2463	4.4545	3.1418	2.5746	3.0759	2.5190	1.7672		1.7664
H18	5.1333	5.0499	4.2147	2.8087	2.1742	1.0942	4.3103	5.9564	5.6182	6.0600	4.8151	2.5880	3.1063	2.5256	3.0750	1.7666	1.7664

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.710	C1	C2	H10	115.123
C2	C1	H7	113.025	C2	C1	H8	110.513
C2	C1	H9	110.502	C2	C3	C4	127.919
C2	C3	H11	117.170	C3	C2	H10	117.167
C3	C4	C5	112.330	C3	C4	H12	111.343
C3	C4	H13	108.948	C4	C3	H11	114.892
C4	C5	C6	112.806	C4	C5	H14	108.702
C4	C5	H15	109.187	C5	C4	H12	109.153
C5	C4	H13	108.591	C5	C6	H16	111.444
C5	C6	H17	111.010	C5	C6	H18	111.041
C6	C5	H14	109.934	C6	C5	H15	109.736
H7	C1	H8	107.857	H7	C1	H9	107.900
H8	C1	H9	106.799	H12	C4	H13	106.258
H14	C5	H16	93.929	H16	C6	H17	107.800
H16	C6	H18	107.752	H17	C6	H18	107.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.305
2	C	-0.161
3	C	-0.133
4	C	-0.233
5	C	-0.252
6	C	-0.318
7	H	0.113
8	H	0.126
9	H	0.125
10	H	0.108
11	H	0.106
12	H	0.114
13	H	0.126
14	H	0.124
15	H	0.117
16	H	0.119
17	H	0.112
18	H	0.112

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.033	0.204	-0.035	0.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.891	0.859	-0.620
y	0.859	-39.145	0.078
z	-0.620	0.078	-41.183

Traceless
	x	y	z
x	1.273	0.859	-0.620
y	0.859	0.892	0.078
z	-0.620	0.078	-2.165

Polar
3z²-r²	-4.329
x²-y²	0.254
xy	0.859
xz	-0.620
yz	0.078

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.347	0.705	-0.606
y	0.705	9.618	0.041
z	-0.606	0.041	8.204

<r²> (average value of r²) Å²

<r²>	259.566
(<r²>)^1/2	16.111

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)